flat and smooth energy?

From: Brian Radak (bradak_at_anl.gov)
Date: Mon Oct 23 2017 - 14:07:13 CDT

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Can anyone explain (or offer citations for where I might read about) the
"flat" and "smooth" energies that come out of NAMD? The latter is the
one reported as TOTAL3 in the standard ENERGY log. Are these
specifically related to the BBK integrator and/or RESPA scheme?

Cheers,

BKR

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov

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